5-[3-[4-(2-phenylethoxy)phenyl]phenyl]-2H-tetrazole

C21H18N4O — CID 134155425

IUPAC5-[3-[4-(2-phenylethoxy)phenyl]phenyl]-2H-tetrazole
SMILESc1ccc(CCOc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2)cc1
InChIInChI=1S/C21H18N4O/c1-2-5-16(6-3-1)13-14-26-20-11-9-17(10-12-20)18-7-4-8-19(15-18)21-22-24-25-23-21/h1-12,15H,13-14H2,(H,22,23,24,25)
InChIKeyDBBPOZXMYYWTAV-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.16
Rot. Bonds6

About 5-[3-[4-(2-phenylethoxy)phenyl]phenyl]-2H-tetrazole

5-[3-[4-(2-phenylethoxy)phenyl]phenyl]-2H-tetrazole (PubChem CID 134155425) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-[3-[4-(2-phenylethoxy)phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3-[4-(2-phenylethoxy)phenyl]phenyl]-2H-tetrazole
PubChem CID134155425
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name5-[3-[4-(2-phenylethoxy)phenyl]phenyl]-2H-tetrazole
SMILESc1ccc(CCOc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2)cc1
InChIInChI=1S/C21H18N4O/c1-2-5-16(6-3-1)13-14-26-20-11-9-17(10-12-20)18-7-4-8-19(15-18)21-22-24-25-23-21/h1-12,15H,13-14H2,(H,22,23,24,25)
InChIKeyDBBPOZXMYYWTAV-UHFFFAOYSA-N
XLogP4.16
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2-phenylethoxy)phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[3-[4-(2-phenylethoxy)phenyl]phenyl]-2H-tetrazole (CID 134155425) is 5-[3-[4-(2-phenylethoxy)phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[3-[4-(2-phenylethoxy)phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[3-[4-(2-phenylethoxy)phenyl]phenyl]-2H-tetrazole is c1ccc(CCOc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2)cc1.
What is the InChIKey of 5-[3-[4-(2-phenylethoxy)phenyl]phenyl]-2H-tetrazole?
The InChIKey is DBBPOZXMYYWTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c1-2-5-16(6-3-1)13-14-26-20-11-9-17(10-12-20)18-7-4-8-19(15-18)21-22-24-25-23-21/h1-12,15H,13-14H2,(H,22,23,24,25).
What are the key properties of 5-[3-[4-(2-phenylethoxy)phenyl]phenyl]-2H-tetrazole?
5-[3-[4-(2-phenylethoxy)phenyl]phenyl]-2H-tetrazole has a molecular weight of 342.40 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2-phenylethoxy)phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 134155425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).